methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate

C19H13FN4O3S — CID 108728393

IUPACmethyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C19H13FN4O3S/c1-27-17(26)13-4-2-3-12(9-13)16(25)21-18-22-19-24(23-18)15(10-28-19)11-5-7-14(20)8-6-11/h2-10H,1H3,(H,21,23,25)
InChIKeyIUOCOUTUWCECSY-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.64
Rot. Bonds4

About methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate

methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate (PubChem CID 108728393) has the molecular formula C19H13FN4O3S and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
PubChem CID108728393
Molecular FormulaC19H13FN4O3S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Namemethyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C19H13FN4O3S/c1-27-17(26)13-4-2-3-12(9-13)16(25)21-18-22-19-24(23-18)15(10-28-19)11-5-7-14(20)8-6-11/h2-10H,1H3,(H,21,23,25)
InChIKeyIUOCOUTUWCECSY-UHFFFAOYSA-N
XLogP3.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752211
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethoxybenzamide
CID 108752185
3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752208
3-acetamido-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752032
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methylbenzamide
CID 108729163
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalene-1-carboxamide
CID 108752306
3-phenoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727778
5-chloro-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752239
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]pyridine-3-carboxamide
CID 108752676

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate (CID 108728393) is methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)c1.
What is the InChIKey of methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
The InChIKey is IUOCOUTUWCECSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c1-27-17(26)13-4-2-3-12(9-13)16(25)21-18-22-19-24(23-18)15(10-28-19)11-5-7-14(20)8-6-11/h2-10H,1H3,(H,21,23,25).
What are the key properties of methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate has a molecular weight of 396.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 108728393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).